3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid

C9H12F3N3O2S — CID 107304325

IUPAC3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
SMILESCCN(c1nc(C(F)(F)F)ns1)C(C)CC(=O)O
InChIInChI=1S/C9H12F3N3O2S/c1-3-15(5(2)4-6(16)17)8-13-7(14-18-8)9(10,11)12/h5H,3-4H2,1-2H3,(H,16,17)
InChIKeyAZYRUBPBUJPQSQ-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.25
Rot. Bonds5

About 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid

3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid (PubChem CID 107304325) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
PubChem CID107304325
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.28 g/mol
Exact Mass283.06
IUPAC Name3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
SMILESCCN(c1nc(C(F)(F)F)ns1)C(C)CC(=O)O
InChIInChI=1S/C9H12F3N3O2S/c1-3-15(5(2)4-6(16)17)8-13-7(14-18-8)9(10,11)12/h5H,3-4H2,1-2H3,(H,16,17)
InChIKeyAZYRUBPBUJPQSQ-UHFFFAOYSA-N
XLogP2.25
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid (CID 107304325) is 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid is CCN(c1nc(C(F)(F)F)ns1)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
The InChIKey is AZYRUBPBUJPQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c1-3-15(5(2)4-6(16)17)8-13-7(14-18-8)9(10,11)12/h5H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid has a molecular weight of 283.28 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid is sourced from PubChem (CID 107304325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).